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Molecular property prediction aims to learn representations that map chemical structures to functional properties. While multimodal learning has emerged as a powerful paradigm to learn molecular representations, prior works have largely…

机器学习 · 计算机科学 2026-03-03 Feng Jiang , Mangal Prakash , Hehuan Ma , Jianyuan Deng , Yuzhi Guo , Amina Mollaysa , Tommaso Mansi , Rui Liao , Junzhou Huang

Simulating in silico cellular responses to interventions is a promising direction to accelerate high-content image-based assays, critical for advancing drug discovery and gene editing. To support this, we introduce MorphGen, a…

定量方法 · 定量生物学 2025-10-13 Berker Demirel , Marco Fumero , Theofanis Karaletsos , Francesco Locatello

Predicting how genetic perturbations change cellular state is a core problem for building controllable models of gene regulation. Perturbations targeting the same gene can produce different transcriptional responses depending on their…

基因组学 · 定量生物学 2026-02-12 Boyang Fu , George Dasoulas , Sameer Gabbita , Xiang Lin , Shanghua Gao , Xiaorui Su , Soumya Ghosh , Marinka Zitnik

RNA plays a pivotal role in diverse biological processes, ranging from gene regulation to catalysis. Recent advances in RNA design, such as RfamGen, Ribodiffusion and RDesign, have demonstrated promising results, with successful designs of…

生物大分子 · 定量生物学 2025-03-11 Letian Gao , Zhi John Lu

Predicting cellular responses to various perturbations is a critical focus in drug discovery and personalized therapeutics, with deep learning models playing a significant role in this endeavor. Single-cell datasets contain technical…

机器学习 · 计算机科学 2024-09-11 Seungheun Baek , Soyon Park , Yan Ting Chok , Junhyun Lee , Jueon Park , Mogan Gim , Jaewoo Kang

Existing image generation models face critical challenges regarding the trade-off between computation and fidelity. Specifically, models relying on a pretrained Variational Autoencoder (VAE) suffer from information loss, limited detail, and…

计算机视觉与模式识别 · 计算机科学 2025-09-30 Chenrui Ma , Xi Xiao , Tianyang Wang , Xiao Wang , Yanning Shen

Understanding how cells respond to external stimuli is a central challenge in biomedical research and drug development. Current computational frameworks for modelling cellular responses remain restricted to two-dimensional representations,…

计算机视觉与模式识别 · 计算机科学 2025-10-27 Reed Naidoo , Matt De Vries , Olga Fourkioti , Vicky Bousgouni , Mar Arias-Garcia , Maria Portillo-Malumbres , Chris Bakal

The modeling of genomic sequences presents unique challenges due to their length and structural complexity. Traditional sequence models struggle to capture long-range dependencies and biological features inherent in DNA. In this work, we…

计算工程、金融与科学 · 计算机科学 2026-03-09 Qirong Yang , Yucheng Guo , Zicheng Liu , Yujie Yang , Qijin Yin , Siyuan Li , Shaomin Ji , Linlin Chao , Xiaoming Zhang , Stan Z. Li

Generative modeling of single-cell RNA-seq data is crucial for tasks like trajectory inference, batch effect removal, and simulation of realistic cellular data. However, recent deep generative models simulating synthetic single cells from…

定量方法 · 定量生物学 2025-03-04 Alessandro Palma , Till Richter , Hanyi Zhang , Manuel Lubetzki , Alexander Tong , Andrea Dittadi , Fabian Theis

Predicting drug-induced cellular state changes at single-cell resolution remains a central challenge in virtual cell modeling, particularly under out-of-distribution (OOD) conditions. Current approaches predominantly rely on RNA-based…

基因组学 · 定量生物学 2026-05-18 Peiting Shi , Ningfeng Que , Xianzhe Huang , Xiaofei Wang , Jianzhong Jeff Xi

Implicit neural representations (INRs) have garnered significant interest recently for their ability to model complex, high-dimensional data without explicit parameterisation. In this work, we introduce TRIDENT, a novel function for…

计算机视觉与模式识别 · 计算机科学 2023-11-27 Zhenda Shen , Yanqi Cheng , Raymond H. Chan , Pietro Liò , Carola-Bibiane Schönlieb , Angelica I Aviles-Rivero

Autoregressive generation is a powerful approach for high-fidelity image synthesis, but it remains computationally demanding and slow even on the most advanced accelerators. While speculative decoding has been explored to mitigate this…

计算机视觉与模式识别 · 计算机科学 2026-05-11 Selin Yildirim , Subhajit Dutta Chowdhury , Mohammad Mahdi Kamani , Vikram Appia , Deming Chen

Drug discovery is a complex, resource-intensive process requiring significant time and cost to bring new medicines to patients. Many generative models aim to accelerate drug discovery, but few produce synthetically accessible molecules.…

机器学习 · 计算机科学 2025-01-30 Zygimantas Jocys , Zhanxing Zhu , Henriette M. G. Willems , Katayoun Farrahi

We introduce a novel method to unite deep learning with biology by which generative adversarial networks (GANs) generate transcriptome perturbations and reveal condition-defining gene expression patterns. We find that a generator…

定量方法 · 定量生物学 2019-07-02 Colin Targonski , Benjamin T. Shealy , Melissa C. Smith , F. Alex Feltus

We propose a cascaded 3D diffusion model framework to synthesize high-fidelity 3D PET/CT volumes directly from demographic variables, addressing the growing need for realistic digital twins in oncologic imaging, virtual trials, and…

图像与视频处理 · 电气工程与系统科学 2025-05-29 Siyeop Yoon , Sifan Song , Pengfei Jin , Matthew Tivnan , Yujin Oh , Sekeun Kim , Dufan Wu , Xiang Li , Quanzheng Li

Recent generative data augmentation methods conditioned on both image and text prompts struggle to balance between fidelity and diversity, as it is challenging to preserve essential image details while aligning with varied text prompts.…

计算机视觉与模式识别 · 计算机科学 2025-10-20 Tianchen Zhao , Xuanbai Chen , Zhihua Li , Jun Fang , Dongsheng An , Xiang Xu , Zhuowen Tu , Yifan Xing

Reliable crack detection and segmentation are vital for structural health monitoring, yet the scarcity of well-annotated data constitutes a major challenge. To address this limitation, we propose a novel context-aware generative framework…

计算机视觉与模式识别 · 计算机科学 2026-04-24 Nassim Sadallah , Mohand Saïd Allili

In recent years, various state of the art autonomous vehicle systems and architectures have been introduced. These methods include planners that depend on high-definition (HD) maps and models that learn an autonomous agent's controls in an…

机器人学 · 计算机科学 2022-03-29 David Paz , Hengyuan Zhang , Henrik I. Christensen

Drug discovery is a time-consuming and expensive process, with traditional high-throughput and docking-based virtual screening hampered by low success rates and limited scalability. Recent advances in generative modelling, including…

人工智能 · 计算机科学 2026-03-12 Junkai Ji , Zhangfan Yang , Dong Xu , Ruibin Bai , Jianqiang Li , Tingjun Hou , Zexuan Zhu

Generative Adversarial Networks (GANs) have shown great capacity on image generation, in which a discriminative model guides the training of a generative model to construct images that resemble real images. Recently, GANs have been extended…

计算与语言 · 计算机科学 2018-08-24 Xinyue Liu , Xiangnan Kong , Lei Liu , Kuorong Chiang
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